CID 127272

Orb1741297

Structural Information

Molecular Formula
C43H48O16
SMILES
CC1C(CCC(O1)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)O)C)OC9C=CC(=O)C(O9)C
InChI
InChI=1S/C43H48O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-8,10,12-13,18-21,27-30,32-33,39-40,47,50-51H,9,11,14-17H2,1-5H3
InChIKey
WUQKUPKWGZHYBN-UHFFFAOYSA-N
Compound name
9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-4a,8,12b-trihydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

820.29425 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.30153 277.2
[M+Na]+ 843.28347 277.4
[M-H]- 819.28697 272.1
[M+NH4]+ 838.32807 277.7
[M+K]+ 859.25741 273.2
[M+H-H2O]+ 803.29151 277.2
[M+HCOO]- 865.29245 278.9
[M+CH3COO]- 879.30810 281.9
[M+Na-2H]- 841.26892 301.2
[M]+ 820.29370 287.9
[M]- 820.29480 287.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.